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PUBCHEM-ZINC05920472

 MMsINC code: MMs03443785
Type: Neutral
Formula: C19H21N3O4
SMILES:   OC(=O)C(NC(=O)C(NC(=O)Nc1ccccc1)C)Cc1ccccc1
InChI:   InChI=1/C19H21N3O4/c1-13(20-19(26)21-15-10-6-3-7-11-15)17(23)22-16(18(24)25)12-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3,(H,22,23)(H,24,25)(H2,20,21,26)/t13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.394 g/mol  logS: -3.75318  SlogP: 2.00867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064532  Sterimol/B1: 2.11565  Sterimol/B2: 3.50381  Sterimol/B3: 5.31265
  Sterimol/B4: 8.18145  Sterimol/L: 16.687 
 
 Surface and Volume Properties
  Accessible surface: 636.263  Positive charged surface: 369.039  Negative charged surface: 267.224  Volume: 340
  Hydrophobic surface: 449.912  Hydrophilic surface: 186.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03443786
PUBCHEM-ZINC05920472